Publications
230 results found
Hopfinger AJ, Esposito EX, Llinas A, et al., 2009, Findings of the Challenge To Predict Aqueous Solubility, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 49, Pages: 1-5, ISSN: 1549-9596
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- Citations: 96
Jensen CH, Nerukh D, Glen RC, 2008, Controlling protein molecular dynamics: How to accelerate folding while preserving the native state, JOURNAL OF CHEMICAL PHYSICS, Vol: 129, ISSN: 0021-9606
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- Citations: 4
Llinas A, Glen RC, Goodman JM, 2008, Solubility challenge:: Can you predict solubilities of 32 molecules using a database of 100 reliable measurements?, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 48, Pages: 1289-1303, ISSN: 1549-9596
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- Citations: 147
Goodman JM, Mitchell JBO, Glen RC, 2008, CINF 73-Molecular informatics: Research and learning, 235th American-Chemical-Society National Meeting, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Jensen CH, Nerukh D, Glen RC, 2008, Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory, JOURNAL OF CHEMICAL PHYSICS, Vol: 128, ISSN: 0021-9606
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- Citations: 11
A-Razzak M, Glen RC, 2008, Rule Induction Applied to the Derivation of Quantitative Structure-Activity Relationships, Advanced Computer-Assisted Techniques in Drug Discovery, Pages: 319-331, ISBN: 9783527292486
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- Citations: 2
Nerukh D, Ryabov V, Glen RC, 2008, Complex temporal patterns in molecular dynamics: A direct measure of the phase-space exploration by the trajectory at macroscopic time scales, PHYSICAL REVIEW E, Vol: 77, ISSN: 2470-0045
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- Citations: 12
Palmer DS, Llinas A, Morao I, et al., 2008, Predicting intrinsic aqueous solubility by a thermodynamic cycle, MOLECULAR PHARMACEUTICS, Vol: 5, Pages: 266-279, ISSN: 1543-8384
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- Citations: 96
Llinas A, Burley JC, Prior TJ, et al., 2008, Concomitant hydrate polymorphism in the precipitation of sparfloxacin from aqueous solution, CRYSTAL GROWTH & DESIGN, Vol: 8, Pages: 114-118, ISSN: 1528-7483
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- Citations: 19
Siebes A, Berthold MR, Glen RC, et al., 2007, CompLife 2007, 3rd International Symposium on Computational Life Science: Preface, ISSN: 0094-243X
Cannon EO, Amini A, Bender A, et al., 2007, Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, Vol: 21, Pages: 269-280, ISSN: 0920-654X
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- Citations: 40
Llinas A, Box KJ, Burley JC, et al., 2007, A new method for the reproducible generation of polymorphs:: two forms of sulindac with very different solubilities, JOURNAL OF APPLIED CRYSTALLOGRAPHY, Vol: 40, Pages: 379-381, ISSN: 1600-5767
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- Citations: 40
Llinas A, Burley JC, Box KJ, et al., 2007, Diclofenac solubility:: Independent determination of the intrinsic solubility of three crystal forms, JOURNAL OF MEDICINAL CHEMISTRY, Vol: 50, Pages: 979-983, ISSN: 0022-2623
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- Citations: 107
Lunn JC, Kuhnle G, Mai V, et al., 2007, The effect of haem in red and processed meat on the endogenous formation of N-nitroso compounds in the upper gastrointestinal tract, CARCINOGENESIS, Vol: 28, Pages: 685-690, ISSN: 0143-3334
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- Citations: 72
Boyer S, Arnby CH, Carlsson L, et al., 2007, Reaction site mapping of xenobiotic biotransformations, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 47, Pages: 583-590, ISSN: 1549-9596
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- Citations: 84
McCormick PS, Murray P, Glen RC, 2007, Cluster Assisted Mixed effect Models (CAMM) for the identification of differentially expressed genes, 3rd International Symposium on Computational Life Science, Publisher: AMER INST PHYSICS, Pages: 26-+, ISSN: 0094-243X
Jensen CH, Nerukh D, Glen RC, 2007, Calculating mean first passage times from Markov models of proteins, 3rd International Symposium on Computational Life Science, Publisher: AMER INST PHYSICS, Pages: 150-+, ISSN: 0094-243X
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- Citations: 1
Palmer DS, O'Boyle NM, Glen RC, et al., 2006, Random forest models to predict aqueous solubility, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 47, Pages: 150-158, ISSN: 1549-9596
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- Citations: 233
Chesnokov YC, Nerukh D, Glen RC, 2006, Individually adaptable automatic QT detector, Pages: 337-340, ISSN: 0276-6574
The 7th Computers in Cardiology challenge presents the clinically important problem of developing and testing fully automated methods for measurement of the QT interval with clinically acceptable accuracy. For this purpose a fully automated method was developed using time-frequency methods of continuous (CWT) and fast wavelet transforms (FWT). It consists of QRS detection and P, T wave boundaries identification which is implemented using consecutive ECG data filtering with CWT and FWT transforms. The frequency of the CWT transform can be adjusted for more precise identification of the T wave boundaries for an individual patient. A representative beat with a T wave is selected from an automatically annotated signal if it is not annotated as ectopic, noise or artefact. The final score is the highest one in division three and second place in division two.
Glen RC, Adams SE, 2006, Similarity metrics and descriptor spaces - Which combinations to choose?, QSAR & COMBINATORIAL SCIENCE, Vol: 25, Pages: 1133-1142, ISSN: 1611-020X
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- Citations: 42
Givehchi A, Bender A, Glen RC, 2006, Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 46, Pages: 1078-1083, ISSN: 1549-9596
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- Citations: 13
Glen RC, Bender A, Amby CH, et al., 2006, Erratum: Circular fingerprints: Flexible molecular descriptors with application from physical chemistry to ADME (The Investigational Drugs Journal (2006) vol. 9 (3) (199-204)), IDrugs, Vol: 9, ISSN: 1369-7056
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- Citations: 1
Glen RC, Bender A, 2006, Virtual screening: The king (quite often) has no clothes, 231st National Meeting of the American-Chemical-Society, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
Glen RC, Bender A, Arnby CH, et al., 2006, Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME, IDRUGS, Vol: 9, Pages: 199-204, ISSN: 1369-7056
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- Citations: 158
Rodgers S, Glen RC, Bender A, 2006, Characterizing bitterness: Identification of key structural features and development of a classification model, 7th International Conference on Chemical Structures, Publisher: AMER CHEMICAL SOC, Pages: 569-576, ISSN: 1549-9596
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- Citations: 42
Berthold MR, Glen R, 2006, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics): Preface, ISBN: 9783540457671
Bender A, Fergus S, Galloway WRJD, et al., 2006, Diversity oriented synthesis: A challenge for synthetic chemists, CHEMICAL GENOMICS: SMALL MOLECULE PROBES TO STUDY CELLULAR FUNCTION, Vol: 58, Pages: 47-+, ISSN: 0947-6075
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- Citations: 12
Bender A, Jenkins JL, Li Q, et al., 2006, Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR, Publisher: ELSEVIER SCIENCE BV, ISBN: 978-0-444-52822-3
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- Citations: 9
Mussa HY, Lary DJ, Glen RC, 2006, Building structure-property predictive models using data assimilation, 2nd International Symposium on Computational Life Sciences, Publisher: SPRINGER-VERLAG BERLIN, Pages: 64-73, ISSN: 0302-9743
Nerukh D, Karvounis G, Glen RC, 2006, Dynamic complexity of chaotic transitions in high-dimensional classical dynamics: Leu-Enkephalin folding, 2nd International Symposium on Computational Life Sciences, Publisher: SPRINGER-VERLAG BERLIN, Pages: 129-140, ISSN: 0302-9743
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- Citations: 2
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